MMsINC Database Search


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MMsINC code: MMs02218105

Type: Neutral
Formula: C₁₆H₁₄N+

SMILES:

[n+]1(cc2c(cccc2)cc1)Cc1ccccc1

InChI:

InChI=1/C16H14N/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13H,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0107 kcal/mol

Physical Properties
Molecular Weight: 220.295 g/mol	logS: -3.64214	SlogP: 3.442	Reactive groups: 0

Topological Properties
Globularity: 0.117116	Sterimol/B1: 2.23847	Sterimol/B2: 3.52447	Sterimol/B3: 4.97158
Sterimol/B4: 5.2052	Sterimol/L: 13.4126

Surface and Volume Properties
Accessible surface: 450.521	Positive charged surface: 265.48	Negative charged surface: 173.97	Volume: 234.875
Hydrophobic surface: 419.741	Hydrophilic surface: 30.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.